Molecule card · MolClass #14957

1128388

1128388: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14957
InChIKey: JSNAMJLXLSSSGE-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)n1c4ccsc4(c2cc3ncc(c(N)n3(n2))S(C)(=O)=O)
Standard InChI: InChI=1S/C17H17N5O2S2/c1-10-4-5-11(2)21(10)13-6-7-25-16(13)12-8-15-19-9-14(26(3,23)24)17(18)22(15)20-12/h4-9H,18H2,1-3H3
Stored Murcko scaffold: n1cccn2nc(cc12)-c3sccc3-n4cccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

17410009#25821
17403011#36582
17410188#36846
17410026#39382
24821268#40392

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.198; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1128388